Dissociation of sulfur oxoacids by two water molecules studied using ab initio and density functional theory calculations

2017 ◽  
Vol 117 (19) ◽  
pp. e25419 ◽  
Author(s):  
You Kyoung Chung ◽  
Seong Kyu Kim
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Molecules ◽  
Functional Theory

Disulfuric acid dissociated by two water molecules: ab initio and density functional theory calculations

2015 ◽  
Vol 17 (43) ◽  
pp. 28556-28564 ◽  
Author(s):  
Seong Kyu Kim ◽  
Han Myoung Lee ◽  
Kwang S. Kim
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
New Record ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Molecules ◽  
Functional Theory

Superacid H2S2O7, attributed to its S–O–S torsional flexibility for many sulfone groups, is deprotonated by two water molecules, which sets a new record for the fewest number of water molecules to induce dissociation of acids.

scholarly journals Two-dimensional Dirac fermions on oxidized black phosphorus

2019 ◽  
Vol 21 (43) ◽  
pp. 24206-24211
Author(s):  
Seoung-Hun Kang ◽  
Jejune Park ◽  
Sungjong Woo ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Black Phosphorus ◽  
Inversion Symmetry ◽  
Dirac Fermions ◽  
Two Dimensional ◽  
Functional Theory

Using ab initio density functional theory calculations, we find four-fold degenerate Dirac points protected by two nonsymmorphic symmetries in phosphorene oxide with the inversion symmetry broken.

scholarly journals Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37142-37152
Author(s):  
Yi X. Wang ◽  
Ying Y. Liu ◽  
Zheng X. Yan ◽  
W. Liu ◽  
Jian B. Gu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

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